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88311-25-5 | 1,3-Cyclohexanedione, 5-[4-(butylthio)-2,3,5,6-tetramethylphenyl]-
CAS No: 88311-25-5 Catalog No: AG0048PQ MDL No:
Product Description
Catalog Number:
AG0048PQ
Chemical Name:
1,3-Cyclohexanedione, 5-[4-(butylthio)-2,3,5,6-tetramethylphenyl]-
CAS Number:
88311-25-5
Molecular Formula:
C20H28O2S
Molecular Weight:
332.5001
IUPAC Name:
5-(4-butylsulfanyl-2,3,5,6-tetramethylphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C20H28O2S/c1-6-7-8-23-20-14(4)12(2)19(13(3)15(20)5)16-9-17(21)11-18(22)10-16/h16H,6-11H2,1-5H3
InChI Key:
AZTQIEZRNIWVPK-UHFFFAOYSA-N
SMILES:
CCCCSc1c(C)c(C)c(c(c1C)C)C1CC(=O)CC(=O)C1
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.181g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
332.502g/mol
Monoisotopic Mass:
332.181g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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